CID 88148

N,s-diacetyl-l-cysteine methyl ester

Structural Information

Molecular Formula

C₈H₁₃NO₄S

SMILES

CC(=O)N[C@@H](CSC(=O)C)C(=O)OC

InChI

InChI=1S/C8H13NO4S/c1-5(10)9-7(8(12)13-3)4-14-6(2)11/h7H,4H2,1-3H3,(H,9,10)/t7-/m0/s1

InChIKey

AIDHMQPGKCFCHV-ZETCQYMHSA-N

Compound name

methyl (2R)-2-acetamido-3-acetylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 219.05653 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.06381	148.5
[M+Na]+	242.04575	153.5
[M-H]-	218.04925	148.6
[M+NH4]+	237.09035	166.7
[M+K]+	258.01969	153.5
[M+H-H2O]+	202.05379	142.6
[M+HCOO]-	264.05473	164.4
[M+CH3COO]-	278.07038	188.6
[M+Na-2H]-	240.03120	147.0
[M]+	219.05598	152.5
[M]-	219.05708	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe